4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline

C14H17F2N3O — CID 75397043

IUPAC4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline
SMILESCc1nccn1CCCNc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2N3O/c1-11-17-8-10-19(11)9-2-7-18-12-3-5-13(6-4-12)20-14(15)16/h3-6,8,10,14,18H,2,7,9H2,1H3
InChIKeyOYMNRZMEKVMBKG-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.30
Rot. Bonds7

About 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline

4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline (PubChem CID 75397043) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline
PubChem CID75397043
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline
SMILESCc1nccn1CCCNc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2N3O/c1-11-17-8-10-19(11)9-2-7-18-12-3-5-13(6-4-12)20-14(15)16/h3-6,8,10,14,18H,2,7,9H2,1H3
InChIKeyOYMNRZMEKVMBKG-UHFFFAOYSA-N
XLogP3.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 51085276
4-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 61493258
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline
CID 61492963
3-(2-methylimidazol-1-yl)propylhydrazine
CID 123546273
4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
CID 54961145
4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 65025844
4-N,4-N-diethyl-1-N-[2-(2-methylimidazol-1-yl)ethyl]benzene-1,4-diamine
CID 63180049
3,5-dimethoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 61492962
6-[4-(difluoromethoxy)anilino]hexan-1-ol
CID 113264757
fluoroform;1-hexyl-2-methylimidazole
CID 174860235
4-methoxy-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 54964565

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline (CID 75397043) is 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline is Cc1nccn1CCCNc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline?
The InChIKey is OYMNRZMEKVMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-11-17-8-10-19(11)9-2-7-18-12-3-5-13(6-4-12)20-14(15)16/h3-6,8,10,14,18H,2,7,9H2,1H3.
What are the key properties of 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline?
4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline has a molecular weight of 281.31 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[3-(2-methylimidazol-1-yl)propyl]aniline is sourced from PubChem (CID 75397043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).